N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide

• ChemBase编号: 444725
• 分子式: C33H42N4O3
• 平均质量: 542.71158
• 单一同位素质量: 542.32569122
• SMILES: N1(c2c(c(ccc2)C)C)CCN(Cc2cc(OCCCNC(=O)c3ccc(N4CCOCC4)cc3)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C33H42N4O3/c1-26-6-3-9-32(27(26)2)37-17-15-35(16-18-37)25-28-7-4-8-31(24-28)40-21-5-14-34-33(38)29-10-12-30(13-11-29)36-19-22-39-23-20-36/h3-4,6-13,24H,5,14-23,25H2,1-2H3,(H,34,38)
• InChIKey: DQPDOMYULDVHEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-4-(morpholin-4-yl)benzamide
• 别名: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.696896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1338847
• LogD (pH = 7.4): 4.848486
• Log P: 5.3475943
• 摩尔折射率: 164.1275 cm^3
• 极化性: 61.696823 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.37
• LOG S: -6.91
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 10